8-(4-ethyl-1,3-thiazol-2-yl)-3-prop-2-ynylimidazo[5,1-d][1,2,3,5]tetrazin-4-one

C12H10N6OS — CID 155729268

IUPAC8-(4-ethyl-1,3-thiazol-2-yl)-3-prop-2-ynylimidazo[5,1-d][1,2,3,5]tetrazin-4-one
SMILESC#CCn1nnc2c(-c3nc(CC)cs3)ncn2c1=O
InChIInChI=1S/C12H10N6OS/c1-3-5-18-12(19)17-7-13-9(10(17)15-16-18)11-14-8(4-2)6-20-11/h1,6-7H,4-5H2,2H3
InChIKeyOKJYGHZOVHRXAB-UHFFFAOYSA-N
MW286.32 g/mol
LogP0.61
Rot. Bonds3

About 8-(4-ethyl-1,3-thiazol-2-yl)-3-prop-2-ynylimidazo[5,1-d][1,2,3,5]tetrazin-4-one

8-(4-ethyl-1,3-thiazol-2-yl)-3-prop-2-ynylimidazo[5,1-d][1,2,3,5]tetrazin-4-one (PubChem CID 155729268) has the molecular formula C12H10N6OS and a molecular weight of 286.32 g/mol. Its IUPAC name is 8-(4-ethyl-1,3-thiazol-2-yl)-3-prop-2-ynylimidazo[5,1-d][1,2,3,5]tetrazin-4-one.

Molecular Properties

Compound Name8-(4-ethyl-1,3-thiazol-2-yl)-3-prop-2-ynylimidazo[5,1-d][1,2,3,5]tetrazin-4-one
PubChem CID155729268
Molecular FormulaC12H10N6OS
Molecular Weight286.32 g/mol
Exact Mass286.06
IUPAC Name8-(4-ethyl-1,3-thiazol-2-yl)-3-prop-2-ynylimidazo[5,1-d][1,2,3,5]tetrazin-4-one
SMILESC#CCn1nnc2c(-c3nc(CC)cs3)ncn2c1=O
InChIInChI=1S/C12H10N6OS/c1-3-5-18-12(19)17-7-13-9(10(17)15-16-18)11-14-8(4-2)6-20-11/h1,6-7H,4-5H2,2H3
InChIKeyOKJYGHZOVHRXAB-UHFFFAOYSA-N
XLogP0.61
TPSA77.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(4-ethyl-1,3-thiazol-2-yl)-3-prop-2-ynylimidazo[5,1-d][1,2,3,5]tetrazin-4-one?
The IUPAC name of 8-(4-ethyl-1,3-thiazol-2-yl)-3-prop-2-ynylimidazo[5,1-d][1,2,3,5]tetrazin-4-one (CID 155729268) is 8-(4-ethyl-1,3-thiazol-2-yl)-3-prop-2-ynylimidazo[5,1-d][1,2,3,5]tetrazin-4-one.
What is the SMILES notation for 8-(4-ethyl-1,3-thiazol-2-yl)-3-prop-2-ynylimidazo[5,1-d][1,2,3,5]tetrazin-4-one?
The canonical SMILES for 8-(4-ethyl-1,3-thiazol-2-yl)-3-prop-2-ynylimidazo[5,1-d][1,2,3,5]tetrazin-4-one is C#CCn1nnc2c(-c3nc(CC)cs3)ncn2c1=O.
What is the InChIKey of 8-(4-ethyl-1,3-thiazol-2-yl)-3-prop-2-ynylimidazo[5,1-d][1,2,3,5]tetrazin-4-one?
The InChIKey is OKJYGHZOVHRXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N6OS/c1-3-5-18-12(19)17-7-13-9(10(17)15-16-18)11-14-8(4-2)6-20-11/h1,6-7H,4-5H2,2H3.
What are the key properties of 8-(4-ethyl-1,3-thiazol-2-yl)-3-prop-2-ynylimidazo[5,1-d][1,2,3,5]tetrazin-4-one?
8-(4-ethyl-1,3-thiazol-2-yl)-3-prop-2-ynylimidazo[5,1-d][1,2,3,5]tetrazin-4-one has a molecular weight of 286.32 g/mol, XLogP of 0.61, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-ethyl-1,3-thiazol-2-yl)-3-prop-2-ynylimidazo[5,1-d][1,2,3,5]tetrazin-4-one is sourced from PubChem (CID 155729268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).